ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C24H22N6O2 — CID 23646541

IUPACethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C
InChIInChI=1S/C24H22N6O2/c1-3-32-24(31)20-14-30-22(16(20)2)23(25-15-27-30)28-19-9-10-21-18(11-19)12-26-29(21)13-17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,25,27,28)
InChIKeyGPXPDUOFHSGRBJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.36
Rot. Bonds6

About ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646541) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646541
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C
InChIInChI=1S/C24H22N6O2/c1-3-32-24(31)20-14-30-22(16(20)2)23(25-15-27-30)28-19-9-10-21-18(11-19)12-26-29(21)13-17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,25,27,28)
InChIKeyGPXPDUOFHSGRBJ-UHFFFAOYSA-N
XLogP4.36
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646541) is ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C.
What is the InChIKey of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is GPXPDUOFHSGRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-3-32-24(31)20-14-30-22(16(20)2)23(25-15-27-30)28-19-9-10-21-18(11-19)12-26-29(21)13-17-7-5-4-6-8-17/h4-12,14-15H,3,13H2,1-2H3,(H,25,27,28).
What are the key properties of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).